BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJ5

Number of entries in BioLiP:

Chemical formula:

C14 H22 N4 O

InChI:

InChI=1S/C14H22N4O/c1-5-10-6-15-12-11(10)13(18-8-17-12)16-7-14(4,19)9(2)3/h6,8-9,19H,5,7H2,1-4H3,(H2,15,16,17,18)/t14-/m1/s1

InChIKey:

QMNRCOSRBUPJSZ-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c[nH]c2ncnc(NC[C@@](C)(O)C(C)C)c12
ACDLabs 14.52	CC(C)C(C)(O)CNc1ncnc2[NH]cc(CC)c21
OpenEye OEToolkits 3.1.0.0	CCc1c[nH]c2c1c(ncn2)NCC(C)(C(C)C)O
OpenEye OEToolkits 3.1.0.0	CCc1c[nH]c2c1c(ncn2)NC[C@](C)(C(C)C)O
CACTVS 3.385	CCc1c[nH]c2ncnc(NC[C](C)(O)C(C)C)c12

Name:

(2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).